<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-07</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">ASR04</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">24-Mar-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">42</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">42</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">69</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">69</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">462</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">rb3lyp/6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(iefpcm,solvent=methanol)int=ultrafine</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.24883" y3="1.55433" z3="1.31287"/>
<atom elementType="C" id="a2" x3="-0.02719" y3="0.02676" z3="1.54662"/>
<atom elementType="C" id="a3" x3="-0.65456" y3="-0.84969" z3="0.41804"/>
<atom elementType="C" id="a4" x3="-0.79248" y3="1.94343" z3="-0.09819"/>
<atom elementType="C" id="a5" x3="-2.20065" y3="-0.73233" z3="0.21138"/>
<atom elementType="C" id="a6" x3="-2.29855" y3="1.77716" z3="-0.04652"/>
<atom elementType="C" id="a7" x3="-2.89355" y3="0.59659" z3="0.10853"/>
<atom elementType="H" id="a8" x3="-0.94511" y3="1.95367" z3="2.05644"/>
<atom elementType="H" id="a9" x3="0.69905" y3="2.07521" z3="1.48605"/>
<atom elementType="H" id="a10" x3="-0.39598" y3="-0.25512" z3="2.53915"/>
<atom elementType="H" id="a11" x3="-2.6562" y3="-1.25581" z3="1.06069"/>
<atom elementType="C" id="a12" x3="-0.22681" y3="1.02676" z3="-1.23639"/>
<atom elementType="H" id="a13" x3="-1.01573" y3="0.90118" z3="-1.98493"/>
<atom elementType="C" id="a14" x3="0.24579" y3="-0.36912" z3="-0.76392"/>
<atom elementType="C" id="a15" x3="1.70835" y3="-0.38864" z3="-0.15898"/>
<atom elementType="C" id="a16" x3="1.47986" y3="-0.28941" z3="1.38456"/>
<atom elementType="H" id="a17" x3="1.75459" y3="-1.21996" z3="1.88769"/>
<atom elementType="C" id="a18" x3="-0.44315" y3="-2.36324" z3="0.75045"/>
<atom elementType="H" id="a19" x3="-1.16855" y3="-2.63809" z3="1.53409"/>
<atom elementType="H" id="a20" x3="0.54145" y3="-2.5519" z3="1.17113"/>
<atom elementType="O" id="a21" x3="-0.55848" y3="-3.2246" z3="-0.37552"/>
<atom elementType="H" id="a22" x3="-1.37398" y3="-2.93672" z3="-0.8258"/>
<atom elementType="H" id="a23" x3="2.1091" y3="0.48514" z3="1.83076"/>
<atom elementType="H" id="a24" x3="0.19314" y3="-1.06268" z3="-1.60721"/>
<atom elementType="H" id="a25" x3="0.57718" y3="1.54172" z3="-1.76667"/>
<atom elementType="C" id="a26" x3="-0.45756" y3="3.41445" z3="-0.39233"/>
<atom elementType="H" id="a27" x3="-0.86868" y3="4.07276" z3="0.38133"/>
<atom elementType="H" id="a28" x3="0.62495" y3="3.57254" z3="-0.42805"/>
<atom elementType="H" id="a29" x3="-0.87618" y3="3.72414" z3="-1.35644"/>
<atom elementType="H" id="a30" x3="-3.9791" y3="0.52958" z3="0.14328"/>
<atom elementType="H" id="a31" x3="-2.90664" y3="2.67872" z3="-0.10843"/>
<atom elementType="C" id="a32" x3="2.58451" y3="0.79749" z3="-0.62432"/>
<atom elementType="H" id="a33" x3="2.65214" y3="0.80747" z3="-1.72324"/>
<atom elementType="H" id="a34" x3="2.15178" y3="1.74992" z3="-0.31101"/>
<atom elementType="O" id="a35" x3="3.88824" y3="0.78087" z3="-0.04116"/>
<atom elementType="H" id="a36" x3="4.36952" y3="0.03137" z3="-0.41544"/>
<atom elementType="O" id="a37" x3="-2.61478" y3="-1.54647" z3="-0.93157"/>
<atom elementType="H" id="a38" x3="-2.41997" y3="-1.03133" z3="-1.72829"/>
<atom elementType="C" id="a39" x3="2.44342" y3="-1.68155" z3="-0.57498"/>
<atom elementType="H" id="a40" x3="3.34185" y3="-1.83708" z3="0.03216"/>
<atom elementType="H" id="a41" x3="1.81238" y3="-2.56448" z3="-0.47426"/>
<atom elementType="H" id="a42" x3="2.74753" y3="-1.62656" z3="-1.62788"/>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,1.5543,1.3129;-.0272,.0268,1.5466;-.6546,-.8497,.418;-.7925,1.9434,-.0982;-2.2006,-.7323,.2114;-2.2986,1.7772,-.0465;-2.8935,.5966,.1085;-.9451,1.9537,2.0564;.699,2.0752,1.4861;-.396,-.2551,2.5391;-2.6562,-1.2558,1.0607;-.2268,1.0268,-1.2364;-1.0157,.9012,-1.9849;.2458,-.3691,-.7639;1.7084,-.3886,-.159;1.4799,-.2894,1.3846;1.7546,-1.22,1.8877;-.4431,-2.3632,.7504;-1.1685,-2.6381,1.5341;.5414,-2.5519,1.1711;-.5585,-3.2246,-.3755;-1.374,-2.9367,-.8258;2.1091,.4851,1.8308;.1931,-1.0627,-1.6072;.5772,1.5417,-1.7667;-.4576,3.4144,-.3923;-.8687,4.0728,.3813;.625,3.5725,-.428;-.8762,3.7241,-1.3564;-3.9791,.5296,.1433;-2.9066,2.6787,-.1084;2.5845,.7975,-.6243;2.6521,.8075,-1.7232;2.1518,1.7499,-.311;3.8882,.7809,-.0412;4.3695,.0314,-.4154;-2.6148,-1.5465,-.9316;-2.42,-1.0313,-1.7283;2.4434,-1.6816,-.575;3.3418,-1.8371,.0322;1.8124,-2.5645,-.4743;2.7475,-1.6266,-1.6279;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=conformer2.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=8GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt rb3lyp/6-31+g(d,p) freq em=gd3 scrf=(iefpcm,solvent=methanol) in</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5,75=-5,116=1,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=3/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5,75=-5,116=1,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=3/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 8 9 3 10 16 5 14 18 6 12 26 7 11 37 7 31 30 13 14 25 15 24 16 32 39 17 23 19 20 21 22 27 28 29 33 34 35 36 38 40 41 42</array>
<array dataType="xsd:double" dictRef="cc:distance" size="44">1.5612 1.5614 1.0941 1.0953 1.5606 1.0957 1.5484 1.5642 1.5616 1.564 1.5161 1.5671 1.5371 1.5022 1.0968 1.4631 1.3311 1.0892 1.0882 1.0948 1.5476 1.0921 1.5829 1.0931 1.5635 1.5463 1.5443 1.0929 1.0931 1.1027 1.0872 1.4223 0.975 1.0959 1.0946 1.0957 1.101 1.092 1.4283 0.9662 0.9685 1.0954 1.0899 1.0973</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 5 5 14 1 1 1 6 6 12 3 3 3 7 7 11 4 4 7 5 5 6 4 4 4 13 13 14 3 3 3 12 12 15 14 14 14 16 16 32 2 2 2 15 15 17 3 3 3 19 19 20 18 4 4 4 27 27 28 15 15 15 33 33 34 32 5 15 15 15 40 40 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 26 26 26 26 26 26 32 32 32 32 32 32 35 37 39 39 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 9 8 9 9 3 10 16 10 16 16 5 14 18 14 18 18 6 12 26 12 26 26 7 11 37 11 37 37 7 31 31 6 30 30 13 14 25 14 25 25 12 15 24 15 24 24 16 32 39 32 39 39 15 17 23 17 23 23 19 20 21 20 21 21 22 27 28 29 28 29 29 33 34 35 34 35 35 36 38 40 41 42 41 42 42</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">115.3766 110.226 108.5894 107.5548 109.0065 105.6455 112.5927 109.85 108.803 112.0423 101.5904 111.7079 116.7916 98.207 109.6004 116.5369 103.5501 112.3806 106.7233 112.639 109.606 108.6138 109.143 110.0091 122.0943 105.8081 109.9514 106.4787 107.9515 102.813 123.0436 117.5084 119.4178 125.9008 113.7962 120.2819 107.6735 114.5887 110.0343 108.9861 104.6312 110.4087 109.4253 103.867 111.1539 114.203 108.7869 109.3609 103.9743 113.5203 110.3145 109.3426 112.8691 106.9433 104.9827 111.7365 111.8922 111.3267 111.3345 105.7044 107.6592 111.8758 114.007 106.1132 110.9964 105.9415 104.7497 110.9814 111.0979 110.8314 107.8959 107.9423 107.9562 110.0057 110.986 112.6682 107.6248 110.5816 104.7563 107.7914 106.8403 111.0959 112.193 110.3915 107.9758 108.1571 106.8419</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="151">4 4 4 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 16 16 16 1 1 1 3 3 3 10 10 10 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 14 14 14 1 1 12 12 26 26 1 1 1 6 6 6 26 26 26 1 1 1 6 6 6 12 12 12 3 3 11 11 37 37 3 7 11 4 4 31 31 4 4 4 13 13 13 25 25 25 3 3 3 12 12 12 24 24 24 14 14 14 32 32 32 39 39 39 14 14 14 16 16 16 39 39 39 14 14 14 16 16 16 32 32 32 3 19 20 15 33 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="151">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 7 7 7 7 7 7 37 37 37 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 32 32 32 32 32 32 32 32 32 39 39 39 39 39 39 39 39 39 21 21 21 35 35 35</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="151">3 10 16 3 10 16 3 10 16 6 12 26 6 12 26 6 12 26 5 14 18 5 14 18 5 14 18 15 17 23 15 17 23 15 17 23 7 11 37 7 11 37 7 11 37 12 15 24 12 15 24 12 15 24 19 20 21 19 20 21 19 20 21 7 31 7 31 7 31 13 14 25 13 14 25 13 14 25 27 28 29 27 28 29 27 28 29 6 30 6 30 6 30 38 38 38 5 30 5 30 3 15 24 3 15 24 3 15 24 16 32 39 16 32 39 16 32 39 2 17 23 2 17 23 2 17 23 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 22 22 22 36 36 36</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="151">-11.2309 -136.8491 100.5811 110.8105 -14.8076 -137.3774 -133.9029 100.4789 -22.0908 83.7172 -35.3882 -158.2156 -39.7454 -158.8508 78.3218 -153.8332 87.0615 -35.766 -60.4316 64.9141 -177.7171 63.9889 -170.6655 -53.2966 -176.645 -51.2994 66.0695 -80.6675 158.5353 40.2249 38.2871 -82.5101 159.1795 157.8907 37.0935 -81.2169 48.4724 -73.2332 176.4029 -67.0532 171.2412 60.8774 169.0199 47.3143 -63.0495 -76.9674 45.3645 162.8591 48.558 170.8899 -71.6155 167.8232 -69.8448 47.6498 76.3886 -39.8227 -160.0091 -48.9207 -165.132 74.6816 -175.5218 68.2669 -51.9196 -65.9204 112.065 55.7684 -126.2463 175.709 -6.3057 145.3448 23.9246 -101.1788 27.3462 -94.074 140.8227 -92.0538 146.526 21.4227 -57.0946 62.9528 -177.0236 59.4559 179.5033 -60.4732 178.5326 -61.42 58.6035 11.9249 -169.7552 133.3143 -48.3657 -116.8733 61.4466 -80.462 54.9173 167.2184 -2.0152 179.7649 -179.9638 1.8163 33.3633 -82.5581 154.9745 -87.3349 156.7438 34.2764 158.2696 42.3483 -80.1192 -22.5924 -141.3139 98.6838 96.5207 -22.2008 -142.203 -141.3257 99.9528 -20.0494 -9.5958 111.4712 -130.8549 111.9513 -126.9817 -9.3078 -129.1498 -8.0828 109.5912 -57.6257 61.372 178.4915 -173.214 -54.2163 62.9031 64.272 -176.7303 -59.6108 -165.3347 -44.3618 74.6821 -49.5104 71.4625 -169.4936 70.7731 -168.254 -49.2101 -47.1721 74.6058 -170.6359 69.0619 -54.5019 -170.1832</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">462</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1556.7317227705</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 10 out of a maximum of 252</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="120">0.00236 0.00276 0.00480 0.00551 0.00645 0.00716 0.00762 0.00823 0.01007 0.01188 0.01306 0.01698 0.01865 0.02112 0.02520 0.02892 0.03056 0.03318 0.03551 0.03675 0.04264 0.04323 0.04416 0.04588 0.04645 0.04782 0.04808 0.04853 0.05018 0.05106 0.05192 0.05339 0.05433 0.05460 0.05470 0.05492 0.05583 0.05758 0.05969 0.06309 0.06594 0.07111 0.07350 0.07817 0.08295 0.08562 0.08745 0.08764 0.09031 0.09628 0.09987 0.10642 0.11137 0.11567 0.11850 0.12137 0.13086 0.14058 0.14892 0.15772 0.15824 0.15950 0.15976 0.15998 0.15999 0.16000 0.16009 0.16059 0.16136 0.16604 0.17034 0.18242 0.19212 0.20593 0.21537 0.22314 0.22538 0.23275 0.24299 0.25129 0.25594 0.25958 0.26349 0.26510 0.26796 0.27755 0.28203 0.28793 0.29860 0.30213 0.30402 0.33177 0.33523 0.33972 0.34036 0.34140 0.34152 0.34158 0.34197 0.34219 0.34279 0.34307 0.34339 0.34438 0.34452 0.34510 0.34606 0.34796 0.34903 0.35026 0.35104 0.35561 0.36355 0.38512 0.41317 0.42885 0.52828 0.53965 0.54349 0.55453</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-3.23193319e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000004 0.000542 0.000099</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.596465e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
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<atom elementType="H" id="a33" x3="2.652135" y3="0.807472" z3="-1.723235">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="2.151778" y3="1.74992" z3="-0.311008">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.888244" y3="0.780866" z3="-0.04116">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="4.36952" y3="0.03137" z3="-0.415435">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.614783" y3="-1.546469" z3="-0.931567">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-2.419968" y3="-1.031333" z3="-1.728292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.443415" y3="-1.681551" z3="-0.574984">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.341847" y3="-1.837076" z3="0.03216">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.812383" y3="-2.564477" z3="-0.474255">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.747531" y3="-1.626564" z3="-1.627884">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,1.5543,1.3129;-.0272,.0268,1.5466;-.6546,-.8497,.418;-.7925,1.9434,-.0982;-2.2006,-.7323,.2114;-2.2985,1.7772,-.0465;-2.8936,.5966,.1085;-.9451,1.9537,2.0564;.699,2.0752,1.486;-.396,-.2551,2.5392;-2.6562,-1.2558,1.0607;-.2268,1.0268,-1.2364;-1.0157,.9012,-1.9849;.2458,-.3691,-.7639;1.7084,-.3886,-.159;1.4799,-.2894,1.3846;1.7546,-1.22,1.8877;-.4432,-2.3632,.7504;-1.1686,-2.6381,1.5341;.5414,-2.5519,1.1711;-.5585,-3.2246,-.3755;-1.374,-2.9367,-.8258;2.1091,.4851,1.8308;.1931,-1.0627,-1.6072;.5772,1.5417,-1.7667;-.4576,3.4144,-.3923;-.8687,4.0728,.3813;.625,3.5725,-.428;-.8762,3.7241,-1.3564;-3.9791,.5296,.1433;-2.9066,2.6787,-.1084;2.5845,.7975,-.6243;2.6521,.8075,-1.7232;2.1518,1.7499,-.311;3.8882,.7809,-.0412;4.3695,.0314,-.4154;-2.6148,-1.5465,-.9316;-2.42,-1.0313,-1.7283;2.4434,-1.6816,-.575;3.3418,-1.8371,.0322;1.8124,-2.5645,-.4743;2.7475,-1.6266,-1.6279;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.248827" y3="1.55433" z3="1.312874">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.027186" y3="0.026758" z3="1.546617">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.654559" y3="-0.849691" z3="0.418037">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.792483" y3="1.943425" z3="-0.098191">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.200646" y3="-0.732325" z3="0.211376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.298546" y3="1.777163" z3="-0.046524">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-2.893551" y3="0.596586" z3="0.108531">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-0.945105" y3="1.953674" z3="2.056435">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.699047" y3="2.075214" z3="1.486046">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.479857" y3="-0.289411" z3="1.384562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a21" x3="-0.558477" y3="-3.224596" z3="-0.375523">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="0.193137" y3="-1.062678" z3="-1.607213">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
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</property>
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</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,1.5543,1.3129;-.0272,.0268,1.5466;-.6546,-.8497,.418;-.7925,1.9434,-.0982;-2.2006,-.7323,.2114;-2.2985,1.7772,-.0465;-2.8936,.5966,.1085;-.9451,1.9537,2.0564;.699,2.0752,1.486;-.396,-.2551,2.5392;-2.6562,-1.2558,1.0607;-.2268,1.0268,-1.2364;-1.0157,.9012,-1.9849;.2458,-.3691,-.7639;1.7084,-.3886,-.159;1.4799,-.2894,1.3846;1.7546,-1.22,1.8877;-.4432,-2.3632,.7504;-1.1686,-2.6381,1.5341;.5414,-2.5519,1.1711;-.5585,-3.2246,-.3755;-1.374,-2.9367,-.8258;2.1091,.4851,1.8308;.1931,-1.0627,-1.6072;.5772,1.5417,-1.7667;-.4576,3.4144,-.3923;-.8687,4.0728,.3813;.625,3.5725,-.428;-.8762,3.7241,-1.3564;-3.9791,.5296,.1433;-2.9066,2.6787,-.1084;2.5845,.7975,-.6243;2.6521,.8075,-1.7232;2.1518,1.7499,-.311;3.8882,.7809,-.0412;4.3695,.0314,-.4154;-2.6148,-1.5465,-.9316;-2.42,-1.0313,-1.7283;2.4434,-1.6816,-.575;3.3418,-1.8371,.0322;1.8124,-2.5645,-.4743;2.7475,-1.6266,-1.6279;</scalar>
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<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="C" id="a39" x3="2.422601" y3="-1.722257" z3="-0.574563">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.320452" y3="-1.895616" z3="0.029367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.779687" y3="-2.596161" z3="-0.466345">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.720969" y3="-1.673222" z3="-1.629531">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2208,1.5539,1.3142;-.0295,.0206,1.5428;-.6681,-.842,.406;-.756,1.9592,-.0963;-2.2137,-.6922,.2061;-2.2643,1.8211,-.0432;-2.8824,.6495,.1091;-.9078,1.9648,2.0603;.7383,2.0541,1.4865;-.4095,-.2588,2.5319;-2.6762,-1.2092,1.0548;-.2046,1.0354,-1.2364;-.9938,.9212,-1.9866;.2477,-.3701,-.7689;1.709,-.4174,-.155;1.4735,-.3209,1.3882;1.7313,-1.258,1.8886;-.4859,-2.3559,.7499;-1.2057,-2.6111,1.5426;.5006,-2.5689,1.1511;-.6444,-3.2372,-.3647;-1.4528,-2.9454,-.8244;2.1085,.4437,1.8438;.1941,-1.0533,-1.6211;.6067,1.5405,-1.7651;-.3949,3.4262,-.3843;-.7963,4.0878,.3923;.6905,3.5657,-.418;-.8077,3.746,-1.3482;-3.9689,.6049,.1554;-2.8569,2.7338,-.0969;2.5984,.7576,-.6224;2.6695,.767,-1.7194;2.1869,1.7157,-.3024;3.9143,.7275,-.0492;4.4003,-.0231,-.4154;-2.6526,-1.5005,-.9375;-2.496,-.9869,-1.7437;2.4226,-1.7223,-.5746;3.3205,-1.8956,.0294;1.7797,-2.5962,-.4663;2.721,-1.6732,-1.6295;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5605563 0.4576740 0.3073985</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 1 1 1 1 6 1 6 6 6 1 6 1 1 8 1 1 1 1 6 1 1 1 1 1 6 1 1 8 1 8 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169191 0.000128239 0.000282431</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078766 0.000044966 0.000566112</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000060161 -0.000518021 -0.001460441</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000093 0.000210413 -0.000178628</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152619 0.001039626 0.003741692</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001562051 0.002336137 -0.000097146</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529577 -0.002180168 -0.000065288</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112368 -0.000009398 0.000150225</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000091501 -0.000047800 -0.000175351</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056994 -0.000078552 0.000110258</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075192 0.000136405 -0.000364897</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307875 -0.000002067 -0.000111985</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000092124 0.000002170 -0.000276909</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000308372 0.000579239 -0.000244322</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000662761 -0.000446859 0.000788231</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000042306 -0.000429008 0.000286033</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000079016 -0.000139920 0.000041964</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002359171 0.002887600 0.005496273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000262606 -0.000653923 -0.001262960</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301601 -0.000200248 -0.000305493</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002386016 -0.001441813 -0.001296400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212033 -0.002110271 -0.001739124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410886 0.000269007 0.000366184</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000658905 0.000447243 -0.000578697</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077309 0.000069874 -0.000021367</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000116928 0.000310499 0.000003824</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169007 0.000132289 0.000284104</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000191943 -0.000004109 0.000005885</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184482 0.000014469 -0.000349192</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162050 0.000121736 0.000331035</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205346 0.000119304 -0.000016729</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006213774 0.002075698 -0.001494457</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001164517 -0.000116391 0.000833387</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000589831 -0.000425920 0.000123744</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002652922 -0.000868034 -0.001365470</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002108231 0.000315784 0.001111119</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000518488 0.000263137 -0.001499697</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128451 -0.000933003 -0.001494510</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000131731 0.000012162 -0.000578860</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000338 -0.000728929 0.000306299</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000358881 -0.000200626 0.000451316</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078476 0.000019061 -0.000302191</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.006213774</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001170211</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-811.792457804</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT10944.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-24T16:07:03.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.541909 -0.142466 -1.109708 0.348434 0.610057 -0.250971 -0.043516 0.150602 0.141380 0.133759 0.138326 -0.466281 0.146296 0.138985 0.007158 -0.345350 0.142219 0.103141 0.123539 0.133335 -0.489704 0.397678 0.149995 0.151277 0.142040 -0.357577 0.157559 0.149822 0.160060 0.139019 0.139544 -0.221144 0.142005 0.143371 -0.509465 0.368076 -0.470368 0.372739 -0.463207 0.153656 0.174606 0.152989</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="69">-19.17576 -19.16334 -19.14927 -10.25188 -10.23325 -10.22957 -10.20666 -10.20620 -10.20070 -10.19617 -10.19412 -10.19396 -10.18975 -10.18520 -10.18507 -10.17866 -10.17814 -10.17528 -1.04036 -1.02732 -1.01339 -0.87626 -0.82388 -0.78513 -0.76669 -0.75006 -0.71160 -0.68849 -0.68247 -0.66878 -0.64295 -0.61321 -0.60678 -0.55192 -0.54964 -0.53067 -0.51385 -0.49971 -0.49633 -0.47367 -0.46987 -0.46177 -0.45579 -0.44603 -0.43640 -0.43039 -0.42102 -0.41681 -0.40545 -0.39962 -0.39287 -0.38437 -0.38226 -0.37662 -0.37092 -0.36646 -0.35872 -0.34462 -0.33252 -0.33185 -0.31865 -0.31440 -0.30817 -0.30063 -0.29876 -0.28726 -0.27569 -0.27075 -0.25529</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="393">-0.01431 0.00014 0.00489 0.01114 0.01463 0.02507 0.02940 0.03258 0.03623 0.03911 0.05094 0.05545 0.05701 0.06038 0.06596 0.06703 0.07307 0.08058 0.08251 0.09058 0.09290 0.09663 0.10062 0.10518 0.10951 0.11182 0.11672 0.12241 0.12822 0.13245 0.13690 0.14068 0.14494 0.14568 0.14990 0.15200 0.15694 0.16122 0.16264 0.16529 0.16977 0.17366 0.17649 0.17938 0.18188 0.18339 0.18908 0.19128 0.19607 0.19917 0.20247 0.20399 0.20875 0.20944 0.21456 0.22135 0.22528 0.22558 0.22746 0.23288 0.23543 0.23652 0.24036 0.24410 0.24877 0.24982 0.25254 0.25691 0.26060 0.26541 0.26823 0.27344 0.27525 0.27630 0.27884 0.28322 0.28819 0.29092 0.29357 0.29662 0.30608 0.30826 0.31247 0.31644 0.32465 0.32779 0.32886 0.33227 0.33791 0.34073 0.34422 0.34858 0.35501 0.36070 0.36336 0.37736 0.37997 0.38407 0.38810 0.39549 0.39884 0.40262 0.41612 0.42106 0.43023 0.43259 0.43388 0.44180 0.45134 0.45825 0.47059 0.48120 0.49884 0.50262 0.52267 0.53544 0.56051 0.64424 0.65780 0.67166 0.67793 0.68534 0.69751 0.70615 0.71547 0.72363 0.73144 0.74133 0.74428 0.75605 0.76096 0.76722 0.77311 0.77838 0.78762 0.79128 0.79927 0.81861 0.82461 0.82539 0.83293 0.84490 0.85382 0.87916 0.89078 0.89696 0.90060 0.90593 0.91714 0.93373 0.93751 0.95246 0.95736 0.96377 0.97176 0.98641 0.99274 1.00845 1.01616 1.02167 1.02787 1.03221 1.04700 1.05078 1.05700 1.05924 1.07411 1.07554 1.08404 1.08717 1.10203 1.10982 1.12840 1.13826 1.14757 1.15696 1.16164 1.17182 1.17605 1.17986 1.19687 1.20440 1.21536 1.23127 1.23532 1.25694 1.26624 1.27970 1.29195 1.30408 1.31689 1.32756 1.33545 1.33974 1.35942 1.37335 1.37545 1.39306 1.40215 1.41849 1.42873 1.44662 1.47542 1.47906 1.48115 1.50536 1.51148 1.53482 1.54459 1.56646 1.57137 1.58485 1.60181 1.62145 1.63703 1.65560 1.66568 1.67991 1.68631 1.71382 1.71568 1.72985 1.73837 1.74959 1.75825 1.76881 1.77614 1.79453 1.81234 1.82404 1.83119 1.83816 1.84628 1.85716 1.86172 1.87353 1.88838 1.90771 1.91124 1.91970 1.93610 1.94325 1.94889 1.95446 1.96999 1.97679 1.97993 1.98785 2.00007 2.01327 2.01973 2.03759 2.04795 2.05493 2.05902 2.06712 2.08165 2.08591 2.10266 2.10814 2.11307 2.11567 2.12564 2.14830 2.16330 2.16999 2.17740 2.19069 2.19577 2.20163 2.22557 2.23316 2.24735 2.26370 2.28364 2.30183 2.31633 2.32538 2.32666 2.34006 2.35415 2.36945 2.38501 2.39830 2.40370 2.41084 2.41969 2.43367 2.44620 2.46255 2.46337 2.47499 2.49033 2.50032 2.50930 2.51747 2.52519 2.53230 2.54356 2.55652 2.55961 2.59299 2.59394 2.62377 2.62936 2.64421 2.65262 2.65680 2.66448 2.67233 2.68214 2.69467 2.70218 2.71122 2.72682 2.73596 2.74463 2.74882 2.76200 2.76976 2.78214 2.79000 2.79921 2.81171 2.81343 2.83509 2.84101 2.85176 2.85951 2.86489 2.87713 2.89242 2.89667 2.90919 2.91249 2.92539 2.94095 2.94873 2.95855 2.97403 2.98755 3.00047 3.01709 3.04948 3.06110 3.08113 3.11789 3.12157 3.15777 3.18135 3.20464 3.29610 3.30653 3.34549 3.36632 3.38386 3.38680 3.38779 3.39961 3.44738 3.46283 3.46615 3.47904 3.49315 3.49916 3.51468 3.52724 3.54974 3.56956 3.57679 3.58375 3.60173 3.61693 3.65847 3.66162 4.35583 4.38446 4.46404 4.48851 4.52270 4.54564 4.57323 4.57672 4.62287 4.66402 4.69685 4.71812 4.78689 4.83102 4.86401 4.91694 5.02948 5.11760</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.542487 -0.123271 -1.065145 0.352675 0.585059 -0.247874 -0.051722 0.150771 0.141054 0.134107 0.138627 -0.486509 0.147767 0.141632 0.021480 -0.357894 0.142679 0.098135 0.125048 0.133458 -0.492477 0.395364 0.149651 0.148935 0.141977 -0.359329 0.157581 0.149724 0.160164 0.139539 0.139661 -0.217611 0.142598 0.144327 -0.518245 0.368783 -0.476387 0.370784 -0.462729 0.154230 0.172551 0.153321</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0107 3.0029 -0.7398</array>
<scalar dataType="xsd:double" dictRef="x:dipole">3.2536</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.1956 -126.4857 -106.9865</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.9314 -4.4605 -3.6836</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3063 -9.5964 9.9027 -10.9314 -4.4605 -3.6836</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.9848 53.4811 -14.7484 0.9520 -27.4103 -18.0213 -3.7513 -10.9996 8.9901 1.1707</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2581.6332 -2354.0746 -650.3006 -162.1557 -85.5110 -17.8226 -19.6714 20.4182 15.3631 -809.4215 -518.6147 -458.3892 -10.0026 3.3179 23.5413</array>
</list>
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<property dictRef="cc:virtualorbs">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,1.552,1.3106;-.0305,.0228,1.5423;-.6537,-.8531,.4072;-.791,1.9451,-.1006;-2.2017,-.731,.207;-2.2967,1.7805,-.0473;-2.894,.5984,.1074;-.943,1.9522,2.0559;.7013,2.0694,1.482;-.4055,-.2613,2.532;-2.655,-1.2544,1.0568;-.2234,1.0289,-1.2389;-1.0104,.8993,-1.9888;.2537,-.3675,-.7686;1.7155,-.3878,-.1546;1.4783,-.2924,1.3884;1.7526,-1.2238,1.8907;-.4449,-2.3629,.7541;-1.1601,-2.6292,1.5473;.5453,-2.5576,1.1557;-.5878,-3.2491,-.3587;-1.4011,-2.9725,-.819;2.0998,.4842,1.8425;.2122,-1.0532,-1.6194;.5789,1.5472,-1.7686;-.4558,3.4176,-.3915;-.8689,4.0736,.3837;.6269,3.5762,-.4255;-.8742,3.7282,-1.356;-3.9795,.5348,.1537;-2.9052,2.6825,-.1028;2.584,.8018,-.6244;2.6551,.8103,-1.7213;2.1557,1.7531,-.3062;3.9003,.7961,-.0511;4.3995,.0534,-.4158;-2.6262,-1.5492,-.9349;-2.4787,-1.0345,-1.7422;2.4521,-1.6807,-.5716;3.3528,-1.837,.0327;1.8247,-2.5656,-.4616;2.7496,-1.6285,-1.6266;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-07</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">ASR04</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RB3LYP/6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.248803" y3="1.55205" z3="1.310638">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.030487" y3="0.022837" z3="1.542264">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.653688" y3="-0.853148" z3="0.407211">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.79101" y3="1.945095" z3="-0.100648">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.201748" y3="-0.731007" z3="0.206972">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.296651" y3="1.780496" z3="-0.04726">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-2.894024" y3="0.598404" z3="0.107389">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-0.943002" y3="1.952248" z3="2.055942">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.701319" y3="2.06944" z3="1.481967">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.405529" y3="-0.261267" z3="2.531978">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="-2.655003" y3="-1.254409" z3="1.056751">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.223371" y3="1.028876" z3="-1.238912">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-1.010423" y3="0.899328" z3="-1.98884">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.253682" y3="-0.367497" z3="-0.768573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.715538" y3="-0.387811" z3="-0.154625">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.47835" y3="-0.292419" z3="1.388401">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="1.75257" y3="-1.223773" z3="1.89067">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-0.444875" y3="-2.362932" z3="0.754112">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-1.160094" y3="-2.629248" z3="1.5473">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.545283" y3="-2.557636" z3="1.155732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a21" x3="-0.587763" y3="-3.249125" z3="-0.358725">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-1.401099" y3="-2.972529" z3="-0.819033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="2.099752" y3="0.484235" z3="1.842476">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="0.212203" y3="-1.053179" z3="-1.619433">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="0.578925" y3="1.547172" z3="-1.768587">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-0.455841" y3="3.417601" z3="-0.391512">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-0.86894" y3="4.0736" z3="0.383735">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.6269" y3="3.576215" z3="-0.425516">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.874212" y3="3.728213" z3="-1.356048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.979498" y3="0.534808" z3="0.153737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-2.905244" y3="2.682486" z3="-0.102769">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="2.584047" y3="0.801791" z3="-0.62436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="2.655059" y3="0.810262" z3="-1.721326">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="2.155741" y3="1.753084" z3="-0.306204">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.900308" y3="0.796122" z3="-0.051108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="4.399491" y3="0.053445" z3="-0.415826">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.626201" y3="-1.549188" z3="-0.934932">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-2.478715" y3="-1.034527" z3="-1.742162">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.45208" y3="-1.680663" z3="-0.571588">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.352828" y3="-1.83695" z3="0.032688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.824685" y3="-2.565561" z3="-0.461638">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.749576" y3="-1.628462" z3="-1.62665">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,1.552,1.3106;-.0305,.0228,1.5423;-.6537,-.8531,.4072;-.791,1.9451,-.1006;-2.2017,-.731,.207;-2.2967,1.7805,-.0473;-2.894,.5984,.1074;-.943,1.9522,2.0559;.7013,2.0694,1.482;-.4055,-.2613,2.532;-2.655,-1.2544,1.0568;-.2234,1.0289,-1.2389;-1.0104,.8993,-1.9888;.2537,-.3675,-.7686;1.7155,-.3878,-.1546;1.4784,-.2924,1.3884;1.7526,-1.2238,1.8907;-.4449,-2.3629,.7541;-1.1601,-2.6292,1.5473;.5453,-2.5576,1.1557;-.5878,-3.2491,-.3587;-1.4011,-2.9725,-.819;2.0998,.4842,1.8425;.2122,-1.0532,-1.6194;.5789,1.5472,-1.7686;-.4558,3.4176,-.3915;-.8689,4.0736,.3837;.6269,3.5762,-.4255;-.8742,3.7282,-1.356;-3.9795,.5348,.1537;-2.9052,2.6825,-.1028;2.584,.8018,-.6244;2.6551,.8103,-1.7213;2.1557,1.7531,-.3062;3.9003,.7961,-.0511;4.3995,.0534,-.4158;-2.6262,-1.5492,-.9349;-2.4787,-1.0345,-1.7422;2.4521,-1.6807,-.5716;3.3528,-1.837,.0327;1.8247,-2.5656,-.4616;2.7496,-1.6285,-1.6266;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 12 12 12 14 14 15 15 15 16 16 18 18 18 21 26 26 26 32 32 32 35 37 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 8 9 3 10 16 5 14 18 6 12 26 7 11 37 7 31 30 13 14 25 15 24 16 32 39 17 23 19 20 21 22 27 28 29 33 34 35 36 38 40 41 42</array>
<array dataType="xsd:double" dictRef="cc:distance" size="44">1.562 1.5621 1.0943 1.0953 1.5634 1.0959 1.5491 1.5657 1.5626 1.5631 1.5156 1.5676 1.5379 1.5022 1.0961 1.4675 1.3335 1.0895 1.0883 1.0948 1.5488 1.0922 1.5857 1.0935 1.5641 1.546 1.5453 1.0931 1.0934 1.1007 1.0861 1.4297 0.9746 1.0964 1.0948 1.0963 1.0993 1.0907 1.4357 0.9663 0.9686 1.0959 1.0903 1.0974</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 5 5 14 1 1 1 6 6 12 3 3 3 7 7 11 4 4 7 5 5 6 4 4 4 13 13 14 3 3 3 12 12 15 14 14 14 16 16 32 2 2 2 15 15 17 3 3 3 19 19 20 18 4 4 4 27 27 28 15 15 15 33 33 34 32 5 15 15 15 40 40 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 26 26 26 26 26 26 32 32 32 32 32 32 35 37 39 39 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 9 8 9 9 3 10 16 10 16 16 5 14 18 14 18 18 6 12 26 12 26 26 7 11 37 11 37 37 7 31 31 6 30 30 13 14 25 14 25 25 12 15 24 15 24 24 16 32 39 32 39 39 15 17 23 17 23 23 19 20 21 20 21 21 22 27 28 29 28 29 29 33 34 35 34 35 35 36 38 40 41 42 41 42 42</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">115.3925 110.2245 108.5426 107.644 108.8773 105.7231 112.6554 109.8711 108.7023 111.9639 101.6615 111.7334 116.313 98.0876 109.076 116.9787 103.6392 112.9305 106.5993 112.5362 109.6412 108.7745 109.0965 110.0823 122.2198 105.8097 109.9985 106.4641 107.9711 102.5578 123.0535 117.5956 119.3123 125.8573 113.8979 120.2355 107.8318 114.708 109.9246 108.8304 104.5983 110.4182 109.2609 103.8877 111.6272 114.4 108.5032 109.1591 103.9685 112.9801 110.2227 109.756 112.9243 107.0993 104.958 111.8454 111.5771 111.3029 111.5208 105.7721 107.8669 112.1479 114.3673 106.4113 110.2415 105.5343 105.9681 110.9187 111.1075 110.7633 107.9334 107.9875 108.0013 110.2071 111.2162 112.9974 108.0427 109.8311 104.2999 109.0227 107.9508 111.2422 112.182 110.4155 107.5551 108.3058 106.9503</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="151">4 4 4 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 16 16 16 1 1 1 3 3 3 10 10 10 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 14 14 14 1 1 12 12 26 26 1 1 1 6 6 6 26 26 26 1 1 1 6 6 6 12 12 12 3 3 11 11 37 37 3 7 11 4 4 31 31 4 4 4 13 13 13 25 25 25 3 3 3 12 12 12 24 24 24 14 14 14 32 32 32 39 39 39 14 14 14 16 16 16 39 39 39 14 14 14 16 16 16 32 32 32 3 19 20 15 33 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="151">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 7 7 7 7 7 7 37 37 37 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 32 32 32 32 32 32 32 32 32 39 39 39 39 39 39 39 39 39 21 21 21 35 35 35</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="151">3 10 16 3 10 16 3 10 16 6 12 26 6 12 26 6 12 26 5 14 18 5 14 18 5 14 18 15 17 23 15 17 23 15 17 23 7 11 37 7 11 37 7 11 37 12 15 24 12 15 24 12 15 24 19 20 21 19 20 21 19 20 21 7 31 7 31 7 31 13 14 25 13 14 25 13 14 25 27 28 29 27 28 29 27 28 29 6 30 6 30 6 30 38 38 38 5 30 5 30 3 15 24 3 15 24 3 15 24 16 32 39 16 32 39 16 32 39 2 17 23 2 17 23 2 17 23 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 22 22 22 36 36 36</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="151">-10.9555 -136.5335 100.9167 111.2147 -14.3633 -136.9131 -133.4331 100.9889 -21.5609 83.6868 -35.4767 -158.3524 -39.8543 -159.0177 78.1066 -154.0143 86.8222 -36.0535 -60.744 64.8087 -177.4465 63.6918 -170.7554 -53.0107 -176.9073 -51.3545 66.3902 -80.683 158.5041 40.2458 38.336 -82.4769 159.2648 157.9003 37.0874 -81.1709 48.713 -73.0644 176.8439 -66.6182 171.6045 61.5128 168.3941 46.6168 -63.4749 -77.1209 45.3703 162.8676 47.9604 170.4516 -72.0511 168.1365 -69.3723 48.125 75.2597 -41.5933 -161.7115 -49.2505 -166.1035 73.7784 -176.806 66.3411 -53.7771 -65.8874 111.8349 55.6962 -126.5816 175.7937 -6.484 145.1111 23.696 -101.422 27.224 -94.1911 140.6908 -92.2609 146.324 21.206 -57.126 62.9332 -177.0255 59.2686 179.3278 -60.6309 178.5572 -61.3836 58.6577 11.7678 -169.3404 133.2376 -47.8706 -117.238 61.6539 -83.0662 52.5385 164.7177 -2.0462 179.1265 -179.7312 1.4416 33.7721 -82.1848 155.6858 -87.0954 156.9476 34.8182 158.6311 42.6741 -79.4553 -22.6525 -141.588 98.6385 96.3787 -22.5568 -142.3303 -141.8506 99.2139 -20.5596 -9.5994 111.5706 -130.5653 111.5189 -127.3111 -9.4469 -129.0681 -7.8981 109.9661 -57.6925 62.104 179.0141 -173.2172 -53.4207 63.4894 63.8604 -176.3431 -59.433 -165.7933 -45.2648 73.9249 -50.0017 70.5268 -170.2834 70.934 -168.5375 -49.3478 -46.4039 75.3316 -170.1463 68.8606 -54.6406 -170.2164</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="151">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="120">0.00247 0.00299 0.00346 0.00408 0.00474 0.00498 0.00624 0.00700 0.00822 0.00931 0.01150 0.01666 0.01759 0.02156 0.02426 0.02642 0.02933 0.03162 0.03317 0.03903 0.03941 0.03987 0.04059 0.04112 0.04248 0.04513 0.04576 0.04591 0.04606 0.04660 0.04727 0.04855 0.04935 0.04996 0.05182 0.05490 0.05894 0.06054 0.06083 0.06283 0.06555 0.06669 0.07070 0.07241 0.07320 0.07535 0.07966 0.08065 0.08473 0.08836 0.09448 0.10006 0.10163 0.10250 0.10487 0.11619 0.11933 0.12065 0.12207 0.12408 0.12664 0.13153 0.14433 0.14622 0.14748 0.15122 0.15371 0.15806 0.16106 0.16757 0.16982 0.17433 0.18555 0.18900 0.19763 0.20209 0.21178 0.22364 0.22569 0.22978 0.23368 0.24209 0.24373 0.24946 0.26615 0.26956 0.27406 0.28827 0.29418 0.30104 0.30623 0.31148 0.31374 0.31898 0.32872 0.32991 0.33096 0.33105 0.33278 0.33452 0.33510 0.33559 0.33635 0.33669 0.33715 0.34054 0.34133 0.34197 0.34603 0.35069 0.35142 0.35375 0.35929 0.36472 0.37992 0.43399 0.48708 0.51867 0.52595 0.57775</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 74.83 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00020008 0.00000011</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
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</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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<array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
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<array dataType="xsd:double" dictRef="cc:distance" size="44">1.562 1.5621 1.0943 1.0953 1.5634 1.0959 1.5491 1.5657 1.5626 1.5631 1.5156 1.5676 1.5379 1.5022 1.0961 1.4675 1.3335 1.0895 1.0883 1.0948 1.5488 1.0922 1.5857 1.0935 1.5641 1.546 1.5453 1.0931 1.0934 1.1007 1.0861 1.4297 0.9746 1.0964 1.0948 1.0963 1.0993 1.0907 1.4357 0.9663 0.9686 1.0959 1.0903 1.0974</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 5 5 14 1 1 1 6 6 12 3 3 3 7 7 11 4 4 7 5 5 6 4 4 4 13 13 14 3 3 3 12 12 15 14 14 14 16 16 32 2 2 2 15 15 17 3 3 3 19 19 20 18 4 4 4 27 27 28 15 15 15 33 33 34 32 5 15 15 15 40 40 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 26 26 26 26 26 26 32 32 32 32 32 32 35 37 39 39 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">4 8 9 8 9 9 3 10 16 10 16 16 5 14 18 14 18 18 6 12 26 12 26 26 7 11 37 11 37 37 7 31 31 6 30 30 13 14 25 14 25 25 12 15 24 15 24 24 16 32 39 32 39 39 15 17 23 17 23 23 19 20 21 20 21 21 22 27 28 29 28 29 29 33 34 35 34 35 35 36 38 40 41 42 41 42 42</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">115.3925 110.2245 108.5426 107.644 108.8773 105.7231 112.6554 109.8711 108.7023 111.9639 101.6615 111.7334 116.313 98.0876 109.076 116.9787 103.6392 112.9305 106.5993 112.5362 109.6412 108.7745 109.0965 110.0823 122.2198 105.8097 109.9985 106.4641 107.9711 102.5578 123.0535 117.5956 119.3123 125.8573 113.8979 120.2355 107.8318 114.708 109.9246 108.8304 104.5983 110.4182 109.2609 103.8877 111.6272 114.4 108.5032 109.1591 103.9685 112.9801 110.2227 109.756 112.9243 107.0993 104.958 111.8454 111.5771 111.3029 111.5208 105.7721 107.8669 112.1479 114.3673 106.4113 110.2415 105.5343 105.9681 110.9187 111.1075 110.7633 107.9334 107.9875 108.0013 110.2071 111.2162 112.9974 108.0427 109.8311 104.2999 109.0227 107.9508 111.2422 112.182 110.4155 107.5551 108.3058 106.9503</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="150">4 4 4 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 16 16 16 1 1 1 3 3 3 10 10 10 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 14 14 14 1 1 12 12 26 26 1 1 1 6 6 6 26 26 26 1 1 1 6 6 6 12 12 12 3 3 11 11 37 37 3 7 11 4 4 31 31 4 4 4 13 13 13 25 25 25 3 3 3 12 12 12 24 24 24 14 14 14 32 32 32 39 39 39 14 14 14 16 16 16 39 39 39 14 14 14 16 16 16 32 32 32 3 19 20 15 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="150">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 7 7 7 7 7 7 37 37 37 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 32 32 32 32 32 32 32 32 32 39 39 39 39 39 39 39 39 39 21 21 21 35 35</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="150">3 10 16 3 10 16 3 10 16 6 12 26 6 12 26 6 12 26 5 14 18 5 14 18 5 14 18 15 17 23 15 17 23 15 17 23 7 11 37 7 11 37 7 11 37 12 15 24 12 15 24 12 15 24 19 20 21 19 20 21 19 20 21 7 31 7 31 7 31 13 14 25 13 14 25 13 14 25 27 28 29 27 28 29 27 28 29 6 30 6 30 6 30 38 38 38 5 30 5 30 3 15 24 3 15 24 3 15 24 16 32 39 16 32 39 16 32 39 2 17 23 2 17 23 2 17 23 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 22 22 22 36 36</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">462</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">462</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">462</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1554.0425423788</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
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0.000000 3.125490 2.469143 2.478998 3.424639 3.948881 4.561879 4.721158 4.174963 3.121723 3.425314 4.617364 2.634776 3.528729 1.585676 0.000000 2.528076 1.549080 2.413035 3.517632 3.889890 4.539684 4.642436 3.368544 2.488154 2.204028 4.256762 3.397712 4.361193 2.481529 1.564061 0.000000 3.470897 2.203342 2.850981 4.525139 4.326001 5.401610 5.300119 4.168997 3.481008 2.448486 4.485874 4.332788 5.214622 3.170402 2.209850 1.093111 0.000000 3.959198 2.546527 1.563135 4.405625 2.459501 4.608608 3.896934 4.534719 4.635672 2.753063 2.491000 3.940250 4.299531 2.605440 3.065011 2.896229 2.723639 0.000000 4.285990 2.882637 2.170433 4.876122 2.546534 4.824958 3.936699 4.614753 5.054383 2.673255 2.089396 4.692792 4.997752 3.532357 4.023660 3.528087 3.252210 1.100731 0.000000 4.188566 2.672033 2.214293 4.861971 3.432622 5.323830 4.784187 4.833676 4.641185 2.841022 3.456882 4.380435 4.925358 2.929965 2.791894 2.460884 1.943415 1.086104 1.751218 0.000000 5.094403 3.824925 2.516288 5.204598 3.043990 5.321127 4.509943 5.745528 5.773821 4.161330 3.202490 4.382785 4.477228 3.029816 3.678854 4.007914 3.826093 1.429741 2.084404 2.013835 0.000000 5.131773 4.052964 2.560092 5.007126 2.591939 4.897846 3.979780 5.720906 5.927580 4.423955 2.835979 4.192205 4.063539 3.086590 4.103124 4.510762 4.510684 1.939267 2.403218 2.803612 0.974630 0.000000 2.634158 2.200212 3.380830 3.777082 4.759683 4.957797 5.287851 3.385112 2.144401 2.703261 5.123275 3.897240 4.952219 3.309229 2.212803 1.093397 1.743603 3.970646 4.517466 3.484389 5.099608 5.593640 0.000000 3.947792 3.348587 2.212931 3.507534 3.044127 4.098267 3.918965 4.886253 4.428167 4.271174 3.927254 2.160897 2.333144 1.093546 2.201906 3.350962 3.837011 2.789430 3.794125 3.174251 2.655467 2.631974 4.232173 0.000000 3.188540 3.695499 3.466262 2.194786 4.101838 3.359515 4.059658 4.136106 3.294517 4.768067 5.127346 1.092184 1.730387 2.184437 2.764222 3.762929 4.737694 4.764567 5.609080 5.040062 5.133550 5.024922 4.059868 2.630315 0.000000 2.533862 3.929991 4.349299 1.537925 4.540630 2.487409 3.760519 2.893893 2.581953 4.699297 5.362971 2.545218 3.033268 3.869439 4.387728 4.546805 5.623859 5.892973 6.389001 6.252972 6.668111 6.473797 4.486244 4.684223 2.542750 0.000000 2.757161 4.295797 4.931504 2.184315 4.989176 2.735405 4.031665 2.702202 2.772812 4.860121 5.659563 3.509998 3.965493 4.723498 5.183970 5.057791 6.099618 6.461112 6.809319 6.824170 7.365637 7.167830 4.881045 5.609405 3.621000 1.096355 0.000000 2.806837 4.114706 4.685360 2.185534 5.191671 3.451787 4.642009 3.355517 2.431954 4.953680 6.025191 2.805977 3.505785 3.976159 4.119710 4.356787 5.447177 6.149284 6.752267 6.334913 6.932902 6.866854 4.107727 4.798822 2.433753 1.094825 1.771953 0.000000 3.498291 4.779319 4.913918 2.182306 4.908160 2.744060 4.002124 3.847137 3.645292 5.590381 5.815440 2.779161 2.901994 4.288602 5.009179 5.406666 6.477911 6.460585 6.994889 6.916350 7.054073 6.742844 5.440442 4.910334 2.653061 1.096287 1.773743 1.772662 0.000000 4.036247 4.217204 3.612711 3.495722 2.183007 2.103357 1.088322 3.853288 5.101895 4.366122 2.402295 4.036343 3.679526 4.425452 5.777521 5.656572 6.242287 4.609871 4.461200 5.571432 5.107312 4.460475 6.309650 4.820393 5.049696 4.585188 4.717151 5.550188 4.703200 0.000000 3.214387 4.247834 4.222593 2.239136 3.498968 1.089519 2.094681 3.007270 3.986792 4.675056 4.111720 3.349282 3.213605 4.441227 5.548066 5.503593 6.397491 5.678372 5.829476 6.399128 6.373400 5.895309 5.802264 5.096463 4.025334 2.573585 2.513647 3.657726 2.605638 2.415022 0.000000 3.511715 3.483793 3.779668 3.601726 5.093566 5.011199 5.530469 4.576859 3.096483 4.475503 5.873818 2.882852 3.845976 2.611251 1.545999 2.543830 3.334613 4.592388 5.523289 4.314051 5.151782 5.492247 2.533902 3.171234 2.425977 4.017162 4.862520 3.401086 4.588994 6.614895 5.825923 0.000000 4.263270 4.299211 4.271465 3.973643 5.448157 5.316322 5.846487 5.340218 3.957741 5.348455 6.338560 2.926751 3.676310 2.839272 2.184636 3.502992 4.242441 5.080015 6.088476 4.906257 5.371332 5.619258 3.621511 3.074141 2.203543 4.271337 5.243970 3.666476 4.593867 6.899933 6.086207 1.099295 0.000000 2.904552 3.345172 3.897987 2.960146 5.042000 4.459999 5.196582 3.901488 2.326581 4.321226 5.834888 2.656048 3.685750 2.885910 2.190933 2.741283 3.721624 4.982877 5.799575 4.828368 5.705407 5.936794 2.495984 3.657461 2.160396 3.098104 3.874210 2.382308 3.766154 6.271913 5.149635 1.090700 1.772231 0.000000 4.431806 4.311374 4.865083 4.830224 6.295539 6.274656 6.799056 5.406842 3.768977 5.131338 6.957308 4.297648 5.280222 3.894438 2.487094 3.020429 3.530334 5.432183 6.316307 4.894930 6.049912 6.549607 2.631527 4.413805 3.813843 5.095494 5.803161 4.310951 5.752919 7.886798 7.062335 1.435686 2.083381 2.006083 0.000000 5.180070 4.843527 5.199415 5.533442 6.676795 6.925089 7.332536 6.185250 4.619775 5.645955 7.324264 4.795809 5.697109 4.182027 2.732496 3.450786 3.735961 5.538548 6.477630 4.913497 5.981884 6.554841 3.251816 4.495182 4.319480 5.906977 6.675126 5.161631 6.496143 8.412108 7.769749 1.974676 2.306544 2.816950 0.966318 0.000000 4.506915 3.917333 2.485282 4.034101 1.467490 3.461699 2.402148 4.902911 5.477979 4.313883 2.013585 3.537289 3.117160 3.117338 4.561619 4.881053 5.221452 2.876323 3.078551 3.930160 2.716069 1.881544 5.846661 2.961605 4.533791 5.447454 6.036770 6.091955 5.576537 2.712868 4.321738 5.724530 5.837562 5.845277 6.991205 7.224836 0.000000 4.580663 4.230756 2.825495 3.797508 1.991974 3.290926 2.501956 5.069993 5.490194 4.812931 2.813065 3.097979 2.440600 2.976373 4.531034 5.099952 5.580059 3.483181 3.886187 4.456704 3.223979 2.401931 6.009878 2.693780 4.001879 5.073236 5.762272 5.712910 5.040557 2.882637 4.084816 5.500282 5.455210 5.595617 6.848568 7.088904 0.968631 0.000000 4.613889 3.678779 3.359854 4.887284 4.813119 5.899575 5.851152 5.623925 4.620121 4.451149 5.377311 3.865871 4.544654 2.568299 1.545257 2.591703 2.600149 3.258115 4.293867 2.718196 3.427248 4.071503 3.261690 2.551227 3.919239 5.872029 6.712180 5.566631 6.398088 6.841023 6.925155 2.486520 2.750965 3.456713 2.915944 2.612241 5.092960 5.108862 0.000000 5.107859 4.145412 4.142500 5.611866 5.666285 6.708868 6.705199 6.075009 4.938703 4.780635 6.122262 4.755956 5.532789 3.522218 2.194495 2.781582 2.527629 3.901237 4.825789 3.108524 4.204247 4.961329 3.198973 3.634188 4.731957 6.503553 7.271944 6.078074 7.125131 7.707327 7.720564 2.825897 3.251336 3.799502 2.690692 2.206868 6.063653 6.148241 1.095866 0.000000 4.939133 3.762591 3.135218 5.226681 4.474907 6.003776 5.709701 5.865910 5.150027 4.386953 4.908384 4.209355 4.730290 2.719145 2.201991 2.951231 2.709049 2.582636 3.598443 2.062236 2.509534 3.270939 3.832213 2.495573 4.491615 6.403432 7.214481 6.257587 6.906201 6.609048 7.074108 3.455744 3.697637 4.334103 3.972109 3.672998 4.589925 4.743739 1.090301 1.763647 0.000000 5.266269 4.527422 4.039790 5.256876 5.355670 6.291253 6.309995 6.325986 5.247221 5.396118 6.045662 4.006270 4.545162 2.925032 2.185247 3.534340 3.678224 4.051171 5.134300 3.669321 3.920716 4.436988 4.113465 2.601780 3.849224 6.104344 7.046192 5.747794 6.472946 7.289029 7.272102 2.634031 2.442391 3.678461 3.112094 2.648986 5.420677 5.263186 1.097445 1.777859 1.758075 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H24O3</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.220802" y3="1.553878" z3="1.314175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.029508" y3="0.020594" z3="1.542758">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.668076" y3="-0.842002" z3="0.405993">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.755992" y3="1.959231" z3="-0.096308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.213739" y3="-0.692162" z3="0.206056">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.264303" y3="1.821124" z3="-0.043189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-2.882445" y3="0.649455" z3="0.109136">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-0.907828" y3="1.964786" z3="2.060298">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.738304" y3="2.054078" z3="1.486494">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.409503" y3="-0.258811" z3="2.531921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="-2.676159" y3="-1.209168" z3="1.054811">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.204614" y3="1.035397" z3="-1.236409">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-0.993833" y3="0.921248" z3="-1.986562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.247721" y3="-0.370108" z3="-0.76886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.708992" y3="-0.417438" z3="-0.155009">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.473529" y3="-0.320937" z3="1.388213">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="1.731271" y3="-1.25798" z3="1.888623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-0.48594" y3="-2.355922" z3="0.74989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-1.205745" y3="-2.611147" z3="1.542575">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.500629" y3="-2.568867" z3="1.151086">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a21" x3="-0.644449" y3="-3.237245" z3="-0.364698">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-1.452778" y3="-2.945425" z3="-0.824425">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="2.108543" y3="0.443727" z3="1.843804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="0.194145" y3="-1.053262" z3="-1.621076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="0.606702" y3="1.540503" z3="-1.765085">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-0.394888" y3="3.426166" z3="-0.384263">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-0.796343" y3="4.087815" z3="0.3923">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.690484" y3="3.565714" z3="-0.417993">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.807714" y3="3.746027" z3="-1.348165">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.968872" y3="0.604935" z3="0.155399">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-2.856883" y3="2.733823" z3="-0.096886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="2.59836" y3="0.757581" z3="-0.622415">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="2.669507" y3="0.766975" z3="-1.719365">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="2.18691" y3="1.715652" z3="-0.302357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="3.914318" y3="0.727544" z3="-0.049225">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="4.400314" y3="-0.023101" z3="-0.415436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="-2.65257" y3="-1.500456" z3="-0.937454">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-2.496026" y3="-0.986878" z3="-1.743666">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="2.422601" y3="-1.722257" z3="-0.574563">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="3.320452" y3="-1.895616" z3="0.029367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.779687" y3="-2.596161" z3="-0.466345">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.720969" y3="-1.673222" z3="-1.629531">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H24O3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">228.1587</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.3O.24H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2208,1.5539,1.3142;-.0295,.0206,1.5428;-.6681,-.842,.406;-.756,1.9592,-.0963;-2.2137,-.6922,.2061;-2.2643,1.8211,-.0432;-2.8824,.6495,.1091;-.9078,1.9648,2.0603;.7383,2.0541,1.4865;-.4095,-.2588,2.5319;-2.6762,-1.2092,1.0548;-.2046,1.0354,-1.2364;-.9938,.9212,-1.9866;.2477,-.3701,-.7689;1.709,-.4174,-.155;1.4735,-.3209,1.3882;1.7313,-1.258,1.8886;-.4859,-2.3559,.7499;-1.2057,-2.6111,1.5426;.5006,-2.5689,1.1511;-.6444,-3.2372,-.3647;-1.4528,-2.9454,-.8244;2.1085,.4437,1.8438;.1941,-1.0533,-1.6211;.6067,1.5405,-1.7651;-.3949,3.4262,-.3843;-.7963,4.0878,.3923;.6905,3.5657,-.418;-.8077,3.746,-1.3482;-3.9689,.6049,.1554;-2.8569,2.7338,-.0969;2.5984,.7576,-.6224;2.6695,.767,-1.7194;2.1869,1.7157,-.3024;3.9143,.7275,-.0492;4.4003,-.0231,-.4154;-2.6526,-1.5005,-.9375;-2.496,-.9869,-1.7437;2.4226,-1.7223,-.5746;3.3205,-1.8956,.0294;1.7797,-2.5962,-.4663;2.721,-1.6732,-1.6295;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.5605563 0.4576740 0.3073985</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-811.792457804</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  32.6130, EpsInf=   1.7657)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   129 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  0 Test12= 2.71D-14 1.00D-09 XBig12= 1.40D+02 4.72D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   126 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  1 Test12= 2.71D-14 1.00D-09 XBig12= 1.38D+01 6.30D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  2 Test12= 2.71D-14 1.00D-09 XBig12= 1.31D-01 3.71D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  3 Test12= 2.71D-14 1.00D-09 XBig12= 4.11D-04 2.41D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  4 Test12= 2.71D-14 1.00D-09 XBig12= 8.49D-07 5.64D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">95 vectors produced by pass  5 Test12= 2.71D-14 1.00D-09 XBig12= 9.34D-10 1.91D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">13 vectors produced by pass  6 Test12= 2.71D-14 1.00D-09 XBig12= 8.03D-13 5.32D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 2.71D-14 1.00D-09 XBig12= 7.14D-16 1.92D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   740 with   129 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      237.32 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT12961.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-24T17:01:20.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="69">-19.17576 -19.16334 -19.14927 -10.25188 -10.23325 -10.22957 -10.20666 -10.20620 -10.20070 -10.19617 -10.19412 -10.19396 -10.18975 -10.18520 -10.18507 -10.17866 -10.17814 -10.17528 -1.04036 -1.02732 -1.01339 -0.87626 -0.82388 -0.78513 -0.76669 -0.75006 -0.71160 -0.68849 -0.68247 -0.66878 -0.64295 -0.61321 -0.60678 -0.55192 -0.54964 -0.53067 -0.51385 -0.49971 -0.49633 -0.47367 -0.46987 -0.46177 -0.45579 -0.44603 -0.43640 -0.43039 -0.42102 -0.41681 -0.40545 -0.39962 -0.39287 -0.38437 -0.38226 -0.37662 -0.37092 -0.36646 -0.35872 -0.34462 -0.33252 -0.33185 -0.31865 -0.31440 -0.30817 -0.30063 -0.29876 -0.28726 -0.27569 -0.27075 -0.25529</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="393">-0.01431 0.00014 0.00489 0.01114 0.01463 0.02507 0.02940 0.03258 0.03623 0.03911 0.05094 0.05545 0.05701 0.06038 0.06596 0.06703 0.07307 0.08058 0.08251 0.09058 0.09290 0.09663 0.10062 0.10518 0.10951 0.11182 0.11672 0.12241 0.12822 0.13245 0.13690 0.14068 0.14494 0.14568 0.14990 0.15200 0.15694 0.16122 0.16264 0.16529 0.16977 0.17366 0.17649 0.17938 0.18188 0.18339 0.18908 0.19128 0.19607 0.19917 0.20247 0.20399 0.20875 0.20944 0.21456 0.22135 0.22528 0.22558 0.22746 0.23288 0.23543 0.23652 0.24036 0.24410 0.24877 0.24982 0.25254 0.25691 0.26060 0.26541 0.26823 0.27344 0.27525 0.27630 0.27884 0.28322 0.28819 0.29092 0.29357 0.29662 0.30608 0.30826 0.31247 0.31644 0.32465 0.32779 0.32886 0.33227 0.33791 0.34073 0.34422 0.34858 0.35501 0.36070 0.36336 0.37736 0.37997 0.38407 0.38810 0.39549 0.39884 0.40262 0.41612 0.42106 0.43023 0.43259 0.43388 0.44180 0.45134 0.45825 0.47059 0.48120 0.49884 0.50262 0.52267 0.53544 0.56051 0.64424 0.65780 0.67166 0.67793 0.68534 0.69751 0.70615 0.71547 0.72363 0.73144 0.74133 0.74428 0.75605 0.76096 0.76722 0.77311 0.77838 0.78762 0.79128 0.79927 0.81861 0.82461 0.82539 0.83293 0.84490 0.85382 0.87916 0.89078 0.89696 0.90060 0.90593 0.91714 0.93373 0.93751 0.95246 0.95736 0.96377 0.97176 0.98641 0.99274 1.00845 1.01616 1.02167 1.02787 1.03221 1.04700 1.05078 1.05700 1.05924 1.07411 1.07554 1.08404 1.08717 1.10203 1.10982 1.12840 1.13826 1.14757 1.15696 1.16164 1.17182 1.17605 1.17986 1.19687 1.20440 1.21536 1.23127 1.23532 1.25694 1.26624 1.27970 1.29195 1.30408 1.31689 1.32756 1.33545 1.33974 1.35942 1.37335 1.37545 1.39306 1.40215 1.41849 1.42873 1.44662 1.47542 1.47906 1.48115 1.50536 1.51148 1.53482 1.54459 1.56646 1.57137 1.58485 1.60181 1.62145 1.63703 1.65560 1.66568 1.67991 1.68631 1.71382 1.71568 1.72985 1.73837 1.74959 1.75825 1.76881 1.77614 1.79453 1.81234 1.82404 1.83119 1.83816 1.84628 1.85716 1.86172 1.87353 1.88838 1.90771 1.91124 1.91970 1.93610 1.94325 1.94889 1.95446 1.96999 1.97679 1.97993 1.98785 2.00007 2.01327 2.01973 2.03759 2.04795 2.05493 2.05902 2.06712 2.08165 2.08591 2.10266 2.10814 2.11307 2.11567 2.12564 2.14830 2.16330 2.16999 2.17740 2.19069 2.19577 2.20163 2.22557 2.23316 2.24735 2.26370 2.28364 2.30183 2.31633 2.32538 2.32666 2.34006 2.35415 2.36945 2.38501 2.39830 2.40370 2.41084 2.41969 2.43367 2.44620 2.46255 2.46337 2.47499 2.49033 2.50032 2.50930 2.51747 2.52519 2.53230 2.54356 2.55652 2.55961 2.59299 2.59394 2.62377 2.62936 2.64421 2.65262 2.65680 2.66448 2.67233 2.68214 2.69467 2.70218 2.71122 2.72682 2.73596 2.74463 2.74882 2.76200 2.76976 2.78214 2.79000 2.79921 2.81171 2.81343 2.83509 2.84101 2.85176 2.85951 2.86489 2.87713 2.89242 2.89667 2.90919 2.91249 2.92539 2.94095 2.94873 2.95855 2.97403 2.98755 3.00047 3.01709 3.04948 3.06110 3.08113 3.11789 3.12157 3.15777 3.18135 3.20464 3.29610 3.30653 3.34549 3.36632 3.38386 3.38680 3.38779 3.39961 3.44738 3.46283 3.46615 3.47904 3.49315 3.49916 3.51468 3.52724 3.54974 3.56956 3.57679 3.58375 3.60173 3.61693 3.65847 3.66162 4.35583 4.38446 4.46404 4.48851 4.52270 4.54564 4.57323 4.57672 4.62287 4.66402 4.69685 4.71812 4.78689 4.83102 4.86401 4.91694 5.02948 5.11760</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.542487 -0.123271 -1.065145 0.352676 0.585059 -0.247874 -0.051722 0.150771 0.141054 0.134107 0.138627 -0.486509 0.147767 0.141632 0.021480 -0.357894 0.142679 0.098135 0.125048 0.133458 -0.492477 0.395364 0.149651 0.148935 0.141977 -0.359329 0.157581 0.149724 0.160164 0.139539 0.139661 -0.217611 0.142598 0.144327 -0.518245 0.368783 -0.476387 0.370784 -0.462729 0.154230 0.172551 0.153321</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 12 14 15 16 18 21 26 32 35 37 39</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C O C C O O C</array>
<array dataType="xsd:double" dictRef="x:charge" size="18">-0.250662 0.010835 -1.065145 0.352676 0.723686 -0.108213 0.087817 -0.196765 0.290567 0.021480 -0.065565 0.356641 -0.097113 0.108139 0.069314 -0.149461 -0.105604 0.017373</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">244.794 3.492 251.544 0.094 -1.101 215.614</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">252.731 9.882 265.908 1.369 0.325 240.541</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-9.0599 -0.0011 -0.0008 -0.0005 0.6958 9.6391 81.4398 94.6835 128.7605</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="120">81.4367 94.6647 128.7573 135.0616 158.3744 202.9688 226.7079 237.3140 254.2110 276.9060 285.5629 292.9043 300.3040 322.8532 327.8852 340.5943 358.8001 373.1286 385.5803 401.2384 410.2433 434.9889 451.5684 477.1066 514.7540 522.4078 552.1333 581.8165 624.7471 632.7547 661.4772 683.0317 701.2912 738.3300 771.4905 806.0094 848.6646 869.9823 882.3986 895.0986 913.9208 930.4140 937.8633 941.3417 952.6294 972.5521 984.5238 993.3198 1003.0262 1019.0902 1028.6655 1043.6439 1048.6243 1065.7508 1076.7899 1107.2337 1113.1143 1119.2867 1137.3037 1153.2322 1172.8888 1183.1855 1191.1074 1210.5300 1224.7109 1239.9063 1250.1256 1266.4161 1274.8765 1282.3287 1296.5211 1321.7184 1331.6223 1334.5473 1345.8169 1366.2997 1367.9540 1375.2692 1382.8342 1390.8538 1409.7682 1414.3060 1417.8610 1427.8790 1431.5395 1459.0647 1494.4468 1496.5004 1498.9669 1501.3336 1507.1834 1515.7512 1528.5260 1533.1126 1543.3131 1733.9180 2991.1930 3011.6798 3026.0508 3026.4011 3042.5578 3045.4463 3053.2002 3055.1224 3071.8712 3082.4810 3084.2321 3086.9452 3093.9663 3102.1381 3103.0096 3105.9548 3132.3322 3143.0539 3151.4994 3169.3171 3174.5680 3652.9820 3797.2674 3822.6587</array>
<array dataType="xsd:double" dictRef="cc:redmass" size="120">5.0225 5.3210 3.7683 3.9100 3.5495 2.4798 2.6451 1.3312 2.7540 1.9128 1.9838 2.2996 2.3831 4.2202 1.8578 1.7109 2.2329 1.5405 1.9395 2.7204 2.4571 2.7422 2.9604 2.9891 3.4072 2.8434 2.1159 3.2417 1.7035 2.0784 3.8092 2.4460 4.1011 2.4760 2.2940 2.8590 2.4892 2.6341 2.3707 2.1847 2.3689 1.8228 2.0266 3.1415 2.4130 1.6804 1.8204 2.3966 1.4200 1.9980 3.1957 2.7833 2.6232 2.5689 2.6987 2.7746 1.7647 1.8511 2.0472 1.4504 2.2102 2.3912 2.0288 1.1852 1.4099 1.4000 1.1834 1.5487 1.6027 1.3927 1.6177 1.5038 1.3907 1.5207 1.3587 1.2432 1.3035 1.4052 1.2887 1.2235 1.3600 1.2991 1.2443 1.2148 1.4434 1.1977 1.0728 1.0527 1.0580 1.0558 1.0690 1.0627 1.0716 1.0660 1.0855 7.2515 1.0758 1.0699 1.0373 1.0416 1.0640 1.0843 1.0797 1.0735 1.0662 1.0901 1.0985 1.0984 1.1023 1.0972 1.1035 1.1002 1.0935 1.0852 1.0948 1.0967 1.0869 1.0660 1.0664 1.0665</array>
<array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0196 0.0281 0.0368 0.0420 0.0525 0.0602 0.0801 0.0442 0.1049 0.0864 0.0953 0.1162 0.1266 0.2592 0.1177 0.1169 0.1694 0.1264 0.1699 0.2580 0.2436 0.3057 0.3557 0.4009 0.5319 0.4572 0.3801 0.6465 0.3917 0.4903 0.9820 0.6723 1.1884 0.7952 0.8045 1.0943 1.0563 1.1747 1.0876 1.0313 1.1658 0.9297 1.0502 1.6401 1.2902 0.9365 1.0396 1.3932 0.8417 1.2226 1.9923 1.7862 1.6995 1.7191 1.8436 2.0041 1.2883 1.3664 1.5601 1.1365 1.7914 1.9723 1.6959 1.0233 1.2460 1.2681 1.0896 1.4634 1.5347 1.3493 1.6022 1.5478 1.4529 1.5957 1.4499 1.3674 1.4372 1.5659 1.4520 1.3945 1.5925 1.5310 1.4738 1.4593 1.7428 1.5022 1.4117 1.3890 1.4007 1.4021 1.4307 1.4385 1.4752 1.4763 1.5234 12.8450 5.6714 5.7174 5.5965 5.6209 5.8032 5.9253 5.9303 5.9036 5.9277 6.1026 6.1569 6.1667 6.2172 6.2211 6.2603 6.2532 6.3213 6.3161 6.4063 6.4904 6.4534 8.3813 9.0597 9.1820</array>
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</module>
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